REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1exg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASSGPAGcQV LWGVNQWNTG FTANVTVKNT SSAPVDGWTL TFSFPSGQQV DATA SEQUENCE TQAWSSTVTQ SGSAVTVRNA PWNGSIPAGG TAQFGFNGSH TGTNAAPTAF DATA SEQUENCE SLNGTPcTVG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.321 4.320 0.001 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 S N 3.999 119.699 115.700 -0.001 0.000 3.513 2 S HA 0.309 4.778 4.470 -0.002 0.000 0.209 2 S C -0.738 173.861 174.600 -0.002 0.000 1.446 2 S CA 0.327 58.526 58.200 -0.001 0.000 1.150 2 S CB -0.837 62.363 63.200 -0.001 0.000 1.266 2 S HN 0.425 8.735 8.310 0.000 0.000 0.502 3 S N 0.679 116.378 115.700 -0.003 0.000 6.075 3 S HA 0.128 4.596 4.470 -0.004 0.000 0.116 3 S C -0.964 173.633 174.600 -0.006 0.000 1.284 3 S CA 0.396 58.594 58.200 -0.004 0.000 1.186 3 S CB 1.800 64.998 63.200 -0.003 0.000 1.959 3 S HN -0.364 7.866 8.310 -0.003 0.078 0.634 4 G N 3.195 111.991 108.800 -0.007 0.000 3.705 4 G HA2 -0.004 3.950 3.960 -0.011 0.000 0.237 4 G HA3 -0.004 3.950 3.960 -0.010 0.000 0.237 4 G C -2.426 172.467 174.900 -0.012 0.000 3.926 4 G CA -0.136 44.958 45.100 -0.010 0.000 0.492 4 G HN -0.094 8.192 8.290 -0.006 0.000 0.257 5 P HA 0.145 4.558 4.420 -0.012 0.000 0.310 5 P C -1.248 176.039 177.300 -0.022 0.000 1.309 5 P CA -0.746 62.345 63.100 -0.015 0.000 0.753 5 P CB 0.885 32.577 31.700 -0.013 0.000 1.491 6 A N -1.057 121.745 122.820 -0.030 0.000 2.529 6 A HA 0.014 4.310 4.320 -0.039 0.000 0.269 6 A C -0.698 176.855 177.584 -0.051 0.000 1.509 6 A CA -0.212 51.799 52.037 -0.043 0.000 0.857 6 A CB 1.305 20.270 19.000 -0.058 0.000 1.531 6 A HN 0.073 8.206 8.150 -0.028 0.000 0.541 7 G N -2.998 105.762 108.800 -0.067 0.000 5.153 7 G HA2 0.039 4.137 3.960 -0.074 0.000 0.213 7 G HA3 0.039 3.962 3.960 -0.061 0.000 0.213 7 G C -0.077 174.766 174.900 -0.095 0.000 1.576 7 G CA -0.620 44.436 45.100 -0.073 0.000 0.640 7 G HN -0.190 8.055 8.290 -0.075 0.000 0.237 8 c N -0.908 117.619 118.600 -0.121 0.000 2.950 8 c HA 0.126 4.683 4.570 -0.120 -0.059 0.268 8 c C -1.489 172.508 174.090 -0.154 0.000 1.447 8 c CA -1.520 54.722 56.329 -0.145 0.000 1.952 8 c CB 0.886 43.273 42.510 -0.206 0.000 2.092 8 c HN -0.324 7.831 8.230 -0.125 0.000 0.673 9 Q N -3.352 116.350 119.800 -0.165 0.000 2.320 9 Q HA 0.570 4.940 4.340 -0.210 -0.156 0.272 9 Q C -1.651 174.244 176.000 -0.174 0.000 1.023 9 Q CA -1.436 54.263 55.803 -0.174 0.000 0.855 9 Q CB 3.755 32.415 28.738 -0.130 0.000 1.367 9 Q HN 0.379 8.440 8.270 -0.163 0.111 0.406 10 V N -0.590 119.194 119.914 -0.217 0.000 2.531 10 V HA 0.845 5.119 4.120 -0.106 -0.217 0.301 10 V C -1.509 174.514 176.094 -0.117 0.000 1.034 10 V CA -2.763 59.444 62.300 -0.154 0.000 0.865 10 V CB 2.190 33.932 31.823 -0.135 0.000 0.995 10 V HN -0.062 7.950 8.190 -0.296 0.000 0.424 11 L N 0.582 121.774 121.223 -0.051 0.000 2.387 11 L HA 0.632 5.064 4.340 0.036 -0.071 0.266 11 L C -1.479 175.452 176.870 0.101 0.000 1.059 11 L CA -1.268 53.587 54.840 0.025 0.000 0.801 11 L CB 1.849 43.916 42.059 0.012 0.000 1.223 11 L HN 0.335 8.531 8.230 -0.057 0.000 0.456 12 W N 0.052 121.355 121.300 0.004 0.000 2.761 12 W HA 0.259 4.958 4.660 0.066 0.000 0.340 12 W C -0.475 176.062 176.519 0.030 0.000 1.072 12 W CA -0.585 56.792 57.345 0.054 0.000 1.215 12 W CB 3.666 33.193 29.460 0.111 0.000 1.420 12 W HN 0.190 8.533 8.180 0.272 0.000 0.519 13 G N 6.635 115.594 108.800 0.264 0.000 4.465 13 G HA2 0.111 4.200 3.960 0.216 0.000 0.330 13 G HA3 0.111 4.158 3.960 0.078 -0.040 0.330 13 G C -1.503 173.566 174.900 0.283 0.000 1.475 13 G CA -0.540 44.685 45.100 0.208 0.000 0.955 13 G HN -0.303 7.943 8.290 -0.073 0.000 0.516 14 V N 3.194 123.388 119.914 0.467 0.000 2.963 14 V HA 0.140 4.763 4.120 0.461 -0.226 0.306 14 V C -0.488 175.727 176.094 0.202 0.000 1.077 14 V CA -0.312 62.216 62.300 0.380 0.000 1.124 14 V CB 1.039 33.026 31.823 0.273 0.000 0.987 14 V HN -0.261 8.234 8.190 0.508 0.000 0.487 15 N N 5.857 124.659 118.700 0.170 0.000 2.827 15 N HA 0.117 4.935 4.740 0.130 0.000 0.240 15 N C -2.082 173.447 175.510 0.032 0.000 1.352 15 N CA 0.116 53.250 53.050 0.139 0.000 0.760 15 N CB 1.440 40.033 38.487 0.178 0.000 1.426 15 N HN -0.094 8.406 8.380 0.199 0.000 0.561 16 Q N 4.114 123.867 119.800 -0.078 0.000 2.241 16 Q HA 0.843 4.468 4.340 -1.462 -0.162 0.262 16 Q C -1.311 174.579 176.000 -0.182 0.000 1.014 16 Q CA -0.568 54.904 55.803 -0.552 0.000 0.885 16 Q CB 2.212 30.781 28.738 -0.282 0.000 1.311 16 Q HN -0.104 8.178 8.270 0.020 0.000 0.461 17 W N 2.885 124.229 121.300 0.073 0.000 4.059 17 W HA 0.241 4.931 4.660 0.050 0.000 0.200 17 W C 0.933 177.480 176.519 0.047 0.000 1.818 17 W CA 0.259 57.632 57.345 0.048 0.000 2.501 17 W CB -0.241 29.234 29.460 0.024 0.000 1.455 17 W HN 0.074 7.086 8.180 -1.948 0.000 0.604 18 N N -3.081 115.752 118.700 0.221 0.000 2.405 18 N HA -0.041 4.768 4.740 0.115 0.000 0.175 18 N C -0.221 175.267 175.510 -0.035 0.000 1.051 18 N CA 1.125 54.251 53.050 0.127 0.000 0.899 18 N CB 0.974 39.592 38.487 0.219 0.000 1.000 18 N HN 0.040 8.732 8.380 0.520 0.000 0.451 19 T N -4.312 110.083 114.554 -0.265 0.000 3.538 19 T HA -0.029 4.089 4.350 -0.387 0.000 0.291 19 T C -1.692 172.558 174.700 -0.749 0.000 0.851 19 T CA 0.680 62.515 62.100 -0.441 0.000 0.957 19 T CB 1.213 69.945 68.868 -0.227 0.000 1.163 19 T HN -0.494 7.458 8.240 -0.481 0.000 0.624 20 G N 2.671 111.084 108.800 -0.646 0.000 2.356 20 G HA2 0.047 3.903 3.960 -0.354 0.000 0.273 20 G HA3 0.047 3.892 3.960 -0.191 0.000 0.273 20 G C -1.859 172.394 174.900 -1.078 0.000 1.213 20 G CA 0.161 44.919 45.100 -0.570 0.000 0.955 20 G HN -0.435 7.552 8.290 -0.505 0.000 0.454 21 F N 4.095 123.654 119.950 -0.652 0.000 2.402 21 F HA 0.399 4.457 4.527 -0.781 0.000 0.355 21 F C -1.746 173.903 175.800 -0.251 0.000 1.123 21 F CA -3.579 54.127 58.000 -0.491 0.000 1.021 21 F CB 1.376 40.303 39.000 -0.123 0.000 1.160 21 F HN 0.689 8.780 8.300 -0.348 0.000 0.451 22 T N 5.111 119.489 114.554 -0.293 0.000 2.726 22 T HA 0.069 4.306 4.350 -0.379 -0.114 0.294 22 T C -1.111 173.444 174.700 -0.242 0.000 1.013 22 T CA 0.215 62.172 62.100 -0.238 0.000 0.996 22 T CB 1.357 70.249 68.868 0.040 0.000 1.016 22 T HN 0.146 8.115 8.240 -0.275 0.106 0.529 23 A N 0.918 123.429 122.820 -0.514 0.000 2.599 23 A HA 0.240 4.647 4.320 -0.041 -0.111 0.281 23 A C -2.945 174.283 177.584 -0.594 0.000 1.137 23 A CA -0.658 51.034 52.037 -0.575 0.000 0.767 23 A CB 1.985 20.140 19.000 -1.409 0.000 1.266 23 A HN 0.216 8.034 8.150 -0.554 0.000 0.420 24 N N 4.872 123.381 118.700 -0.318 0.000 2.469 24 N HA 0.098 4.677 4.740 -0.268 0.000 0.239 24 N C -1.244 174.036 175.510 -0.383 0.000 1.053 24 N CA 0.348 53.237 53.050 -0.267 0.000 0.937 24 N CB 0.863 39.294 38.487 -0.094 0.000 1.163 24 N HN 0.241 8.391 8.380 -0.147 0.142 0.509 25 V N 7.093 126.646 119.914 -0.601 0.000 2.532 25 V HA 0.445 4.509 4.120 -0.450 -0.214 0.295 25 V C -0.649 175.235 176.094 -0.351 0.000 1.041 25 V CA -1.984 59.945 62.300 -0.618 0.000 0.926 25 V CB 2.583 33.728 31.823 -1.129 0.000 0.992 25 V HN 0.537 8.306 8.190 -0.700 0.000 0.457 26 T N 9.262 123.717 114.554 -0.164 0.000 2.890 26 T HA 0.347 4.812 4.350 -0.011 -0.121 0.295 26 T C -1.126 173.564 174.700 -0.016 0.000 0.993 26 T CA -0.994 61.078 62.100 -0.047 0.000 0.979 26 T CB 1.160 70.008 68.868 -0.033 0.000 0.967 26 T HN -0.009 8.139 8.240 -0.153 0.000 0.441 27 V N 6.049 125.984 119.914 0.035 0.000 2.785 27 V HA 0.274 4.474 4.120 -0.072 -0.123 0.300 27 V C -0.266 175.798 176.094 -0.049 0.000 1.062 27 V CA -1.456 60.826 62.300 -0.029 0.000 1.029 27 V CB 0.643 32.444 31.823 -0.037 0.000 1.024 27 V HN 0.510 8.645 8.190 0.097 0.113 0.477 28 K N 4.903 125.246 120.400 -0.096 0.000 2.656 28 K HA 0.376 4.791 4.320 -0.050 -0.126 0.241 28 K C -2.233 174.306 176.600 -0.101 0.000 0.967 28 K CA -1.215 55.026 56.287 -0.077 0.000 0.946 28 K CB 2.127 34.587 32.500 -0.067 0.000 1.164 28 K HN 0.837 8.924 8.250 -0.137 0.081 0.459 29 N N 6.198 124.845 118.700 -0.089 0.000 2.419 29 N HA 0.141 4.810 4.740 -0.117 0.000 0.277 29 N C -1.633 173.841 175.510 -0.060 0.000 1.006 29 N CA -0.400 52.594 53.050 -0.094 0.000 0.923 29 N CB 2.308 40.738 38.487 -0.095 0.000 1.140 29 N HN 0.123 8.464 8.380 -0.065 0.000 0.488 30 T N 6.023 120.541 114.554 -0.059 0.000 3.209 30 T HA 0.461 4.968 4.350 -0.033 -0.177 0.295 30 T C 0.302 174.979 174.700 -0.038 0.000 0.977 30 T CA -2.200 59.875 62.100 -0.042 0.000 0.922 30 T CB 0.205 69.048 68.868 -0.041 0.000 1.152 30 T HN 0.384 8.581 8.240 -0.072 0.000 0.527 31 S N 2.207 117.880 115.700 -0.044 0.000 2.436 31 S HA -0.131 4.318 4.470 -0.036 0.000 0.215 31 S C 0.165 174.750 174.600 -0.025 0.000 1.047 31 S CA 2.227 60.406 58.200 -0.036 0.000 1.086 31 S CB 0.084 63.259 63.200 -0.041 0.000 1.072 31 S HN -0.191 8.086 8.310 -0.055 0.000 0.411 32 S N -2.250 113.438 115.700 -0.021 0.000 4.553 32 S HA 0.001 4.464 4.470 -0.011 0.000 0.049 32 S C -2.043 172.552 174.600 -0.008 0.000 0.861 32 S CA 0.001 58.193 58.200 -0.013 0.000 0.875 32 S CB -0.801 62.392 63.200 -0.011 0.000 0.541 32 S HN 0.037 8.332 8.310 -0.024 0.000 0.788 33 A N 1.062 123.878 122.820 -0.007 0.000 2.572 33 A HA 0.411 4.732 4.320 0.002 0.000 0.295 33 A C -3.312 174.277 177.584 0.007 0.000 1.072 33 A CA -1.795 50.242 52.037 0.000 0.000 0.691 33 A CB 1.338 20.337 19.000 -0.000 0.000 1.291 33 A HN -0.425 7.718 8.150 -0.012 0.000 0.404 34 P HA 0.002 4.435 4.420 0.022 0.000 0.273 34 P C -1.552 175.769 177.300 0.035 0.000 1.319 34 P CA -0.540 62.573 63.100 0.022 0.000 0.885 34 P CB -0.803 30.910 31.700 0.021 0.000 1.015 35 V N 6.345 126.286 119.914 0.045 0.000 2.364 35 V HA -0.207 3.966 4.120 0.088 0.000 0.252 35 V C -1.412 174.739 176.094 0.095 0.000 1.075 35 V CA -0.588 61.764 62.300 0.086 0.000 1.033 35 V CB -1.390 30.492 31.823 0.099 0.000 1.116 35 V HN -0.112 8.100 8.190 0.036 0.000 0.488 36 D N 6.566 127.008 120.400 0.070 0.000 3.133 36 D HA 0.135 4.872 4.640 0.023 -0.084 0.288 36 D C -0.255 176.035 176.300 -0.018 0.000 1.346 36 D CA -1.378 52.638 54.000 0.027 0.000 0.934 36 D CB -0.305 40.505 40.800 0.017 0.000 1.042 36 D HN -0.373 8.037 8.370 0.067 0.000 0.506 37 G N 1.157 109.944 108.800 -0.022 0.000 2.629 37 G HA2 -0.199 3.671 3.960 -0.485 0.000 0.686 37 G HA3 -0.199 3.606 3.960 -0.259 0.000 0.686 37 G C -2.354 172.493 174.900 -0.088 0.000 1.232 37 G CA -0.250 44.705 45.100 -0.242 0.000 0.803 37 G HN 0.310 8.528 8.290 0.080 0.120 0.638 38 W N -4.547 116.669 121.300 -0.140 0.000 2.882 38 W HA 0.228 4.837 4.660 -0.085 0.000 0.382 38 W C -3.491 172.956 176.519 -0.121 0.000 1.143 38 W CA -0.787 56.494 57.345 -0.106 0.000 1.155 38 W CB 0.822 30.232 29.460 -0.083 0.000 1.466 38 W HN 0.460 8.274 8.180 -0.986 -0.226 0.570 39 T N 1.233 116.058 114.554 0.452 0.000 3.078 39 T HA 0.492 5.170 4.350 0.135 -0.246 0.328 39 T C -1.229 173.687 174.700 0.361 0.000 0.987 39 T CA -0.266 62.001 62.100 0.278 0.000 1.049 39 T CB 0.669 69.575 68.868 0.063 0.000 1.011 39 T HN -0.135 8.380 8.240 0.458 0.000 0.463 40 L N 3.901 125.428 121.223 0.507 0.000 2.469 40 L HA 0.729 5.185 4.340 0.157 -0.021 0.253 40 L C -1.444 175.554 176.870 0.213 0.000 1.143 40 L CA -1.327 53.663 54.840 0.250 0.000 0.804 40 L CB 1.573 43.718 42.059 0.142 0.000 1.214 40 L HN -0.101 8.648 8.230 0.865 0.000 0.476 41 T N -1.006 113.678 114.554 0.216 0.000 2.942 41 T HA 0.564 5.116 4.350 0.134 -0.121 0.327 41 T C -1.411 173.455 174.700 0.276 0.000 1.360 41 T CA 0.251 62.457 62.100 0.176 0.000 1.055 41 T CB 2.954 71.862 68.868 0.067 0.000 1.261 41 T HN 0.116 8.375 8.240 0.210 0.107 0.485 42 F N 2.045 121.885 119.950 -0.183 0.000 4.352 42 F HA 0.319 4.762 4.527 -0.139 0.000 0.332 42 F C -3.279 172.351 175.800 -0.283 0.000 0.995 42 F CA -0.003 57.843 58.000 -0.256 0.000 0.821 42 F CB 0.210 38.886 39.000 -0.541 0.000 1.876 42 F HN 0.726 8.900 8.300 -0.210 0.000 0.496 43 S N -1.663 113.649 115.700 -0.647 0.000 2.587 43 S HA 0.157 4.105 4.470 -0.871 -0.000 0.269 43 S C -2.417 171.908 174.600 -0.458 0.000 1.154 43 S CA -0.010 57.808 58.200 -0.637 0.000 0.824 43 S CB 2.709 65.781 63.200 -0.213 0.000 1.118 43 S HN -0.310 8.009 8.310 0.014 0.000 0.462 44 F N 2.919 122.761 119.950 -0.179 0.000 2.371 44 F HA 0.369 4.946 4.527 0.084 0.000 0.363 44 F C -1.673 174.125 175.800 -0.003 0.000 1.122 44 F CA -2.396 55.600 58.000 -0.007 0.000 1.129 44 F CB 0.390 39.409 39.000 0.032 0.000 1.173 44 F HN -0.374 7.844 8.300 -0.137 0.000 0.489 45 P HA -0.178 4.288 4.420 0.078 0.000 0.210 45 P C -0.206 177.143 177.300 0.081 0.000 1.189 45 P CA 1.211 64.374 63.100 0.105 0.000 0.920 45 P CB 0.406 32.149 31.700 0.073 0.000 0.782 46 S N -2.022 113.712 115.700 0.056 0.000 2.536 46 S HA 0.011 4.483 4.470 0.004 0.000 0.248 46 S C 1.865 176.481 174.600 0.028 0.000 1.287 46 S CA 0.818 59.022 58.200 0.007 0.000 0.978 46 S CB 0.711 63.873 63.200 -0.063 0.000 0.992 46 S HN -0.537 7.808 8.310 0.058 0.000 0.539 47 G N 0.480 109.281 108.800 0.002 0.000 3.709 47 G HA2 0.136 4.119 3.960 0.037 0.000 0.272 47 G HA3 0.136 4.111 3.960 0.024 0.000 0.272 47 G C -1.557 173.342 174.900 -0.002 0.000 1.259 47 G CA -0.645 44.467 45.100 0.020 0.000 1.512 47 G HN 0.417 8.697 8.290 -0.016 0.000 0.625 48 Q N 0.548 120.296 119.800 -0.086 0.000 2.423 48 Q HA 0.047 4.562 4.340 -0.023 -0.188 0.235 48 Q C -0.673 175.133 176.000 -0.323 0.000 1.100 48 Q CA -0.474 55.161 55.803 -0.280 0.000 0.908 48 Q CB -0.431 27.813 28.738 -0.824 0.000 1.312 48 Q HN -0.606 7.553 8.270 -0.034 0.090 0.497 49 Q N 3.629 123.407 119.800 -0.036 0.000 2.372 49 Q HA 0.303 4.824 4.340 0.073 -0.137 0.259 49 Q C -1.219 174.826 176.000 0.075 0.000 0.993 49 Q CA -1.451 54.374 55.803 0.037 0.000 0.854 49 Q CB 0.943 29.715 28.738 0.057 0.000 1.231 49 Q HN -0.172 8.128 8.270 0.050 0.000 0.462 50 V N 5.344 125.351 119.914 0.154 0.000 3.096 50 V HA -0.198 4.039 4.120 0.195 0.000 0.306 50 V C -0.486 175.695 176.094 0.144 0.000 1.088 50 V CA 0.639 63.073 62.300 0.223 0.000 1.129 50 V CB 1.445 33.472 31.823 0.339 0.000 1.014 50 V HN 0.353 8.670 8.190 0.211 0.000 0.486 51 T N 4.173 118.813 114.554 0.143 0.000 3.388 51 T HA 0.186 4.590 4.350 0.091 0.000 0.254 51 T C -0.106 174.670 174.700 0.127 0.000 1.002 51 T CA 0.226 62.389 62.100 0.105 0.000 1.164 51 T CB 1.537 70.448 68.868 0.072 0.000 1.184 51 T HN 0.087 8.340 8.240 0.179 0.094 0.399 52 Q N 1.951 121.839 119.800 0.147 0.000 2.249 52 Q HA 0.182 4.609 4.340 0.145 0.000 0.226 52 Q C -1.512 174.640 176.000 0.254 0.000 0.983 52 Q CA -0.367 55.538 55.803 0.169 0.000 0.930 52 Q CB 2.219 31.043 28.738 0.143 0.000 1.193 52 Q HN -0.502 7.846 8.270 0.131 0.000 0.508 53 A N -0.212 122.771 122.820 0.272 0.000 2.590 53 A HA 0.430 5.184 4.320 0.450 -0.165 0.296 53 A C -2.517 175.316 177.584 0.416 0.000 1.050 53 A CA -0.354 51.891 52.037 0.347 0.000 0.697 53 A CB 3.170 22.307 19.000 0.228 0.000 1.277 53 A HN 0.377 8.673 8.150 0.243 0.000 0.411 54 W N 4.079 125.515 121.300 0.226 0.000 3.372 54 W HA 0.256 5.017 4.660 0.169 0.000 0.315 54 W C -1.348 175.305 176.519 0.223 0.000 1.223 54 W CA -0.903 56.560 57.345 0.197 0.000 1.202 54 W CB 3.205 32.770 29.460 0.175 0.000 1.367 54 W HN 0.664 9.137 8.180 0.489 0.000 0.531 55 S N 2.823 117.712 115.700 -1.352 0.000 3.476 55 S HA -0.435 3.527 4.470 -1.137 -0.174 0.309 55 S C -2.213 172.053 174.600 -0.556 0.000 1.222 55 S CA 1.482 59.066 58.200 -1.027 0.000 0.922 55 S CB -0.949 61.837 63.200 -0.689 0.000 1.023 55 S HN 0.510 7.775 8.310 -1.742 0.000 0.591 56 S N -5.620 109.793 115.700 -0.479 0.000 2.582 56 S HA 0.071 4.106 4.470 -0.726 0.000 0.296 56 S C -1.446 172.902 174.600 -0.421 0.000 1.118 56 S CA -0.598 57.255 58.200 -0.578 0.000 0.947 56 S CB 2.933 65.626 63.200 -0.846 0.000 1.131 56 S HN -0.835 7.193 8.310 -0.410 0.036 0.453 57 T N 7.894 122.182 114.554 -0.443 0.000 3.688 57 T HA 0.142 4.383 4.350 -0.183 0.000 0.307 57 T C 0.016 174.557 174.700 -0.266 0.000 1.382 57 T CA -0.008 61.925 62.100 -0.278 0.000 1.136 57 T CB -1.563 67.151 68.868 -0.257 0.000 1.207 57 T HN 0.217 8.012 8.240 -0.563 0.108 0.854 58 V N 3.592 123.365 119.914 -0.234 0.000 2.963 58 V HA 0.571 4.710 4.120 -0.263 -0.176 0.306 58 V C 0.021 176.041 176.094 -0.122 0.000 1.077 58 V CA -0.971 61.203 62.300 -0.209 0.000 1.124 58 V CB 0.763 32.474 31.823 -0.187 0.000 0.987 58 V HN -0.221 7.815 8.190 -0.196 0.037 0.487 59 T N 1.599 116.084 114.554 -0.116 0.000 3.293 59 T HA 0.154 4.475 4.350 -0.048 0.000 0.320 59 T C -1.578 173.077 174.700 -0.075 0.000 0.995 59 T CA -0.848 61.206 62.100 -0.077 0.000 1.041 59 T CB 1.613 70.432 68.868 -0.082 0.000 1.058 59 T HN 0.411 8.564 8.240 -0.145 0.000 0.453 60 Q N 8.128 127.910 119.800 -0.030 0.000 2.349 60 Q HA 0.211 4.670 4.340 -0.056 -0.153 0.254 60 Q C 0.044 176.029 176.000 -0.026 0.000 0.980 60 Q CA -1.080 54.714 55.803 -0.016 0.000 0.924 60 Q CB 0.674 29.445 28.738 0.054 0.000 1.209 60 Q HN 0.287 8.552 8.270 -0.009 0.000 0.445 61 S N 7.276 122.944 115.700 -0.054 0.000 3.363 61 S HA 0.063 4.514 4.470 -0.030 0.000 0.267 61 S C 0.822 175.406 174.600 -0.027 0.000 1.288 61 S CA -0.629 57.545 58.200 -0.042 0.000 0.948 61 S CB -0.907 62.258 63.200 -0.059 0.000 1.397 61 S HN 0.178 8.343 8.310 -0.091 0.090 0.493 62 G N 7.834 116.629 108.800 -0.008 0.000 5.266 62 G HA2 -0.433 3.531 3.960 0.007 0.000 0.262 62 G HA3 -0.433 3.525 3.960 -0.003 0.000 0.262 62 G C -0.235 174.673 174.900 0.014 0.000 1.359 62 G CA 1.503 46.605 45.100 0.002 0.000 0.955 62 G HN 0.100 8.388 8.290 -0.004 0.000 0.754 63 S N 1.748 117.452 115.700 0.005 0.000 2.648 63 S HA 0.133 4.638 4.470 0.058 0.000 0.270 63 S C -0.886 173.715 174.600 0.001 0.000 1.080 63 S CA -0.158 58.059 58.200 0.028 0.000 1.159 63 S CB 1.227 64.441 63.200 0.023 0.000 1.091 63 S HN 0.328 8.579 8.310 -0.014 0.051 0.605 64 A N 1.120 123.900 122.820 -0.067 0.000 2.301 64 A HA 0.579 4.762 4.320 -0.229 0.000 0.287 64 A C -1.570 175.838 177.584 -0.294 0.000 1.274 64 A CA -0.955 50.967 52.037 -0.193 0.000 0.865 64 A CB 1.045 19.945 19.000 -0.167 0.000 1.324 64 A HN -0.563 7.555 8.150 -0.053 0.000 0.508 65 V N -4.239 115.340 119.914 -0.560 0.000 3.188 65 V HA 0.621 4.705 4.120 -0.333 -0.164 0.305 65 V C -0.902 174.903 176.094 -0.482 0.000 1.232 65 V CA -0.860 61.073 62.300 -0.611 0.000 1.043 65 V CB 5.425 36.545 31.823 -1.172 0.000 1.068 65 V HN 0.490 8.190 8.190 -0.635 0.109 0.439 66 T N 4.272 118.655 114.554 -0.286 0.000 2.942 66 T HA 0.380 4.833 4.350 -0.050 -0.133 0.327 66 T C -2.328 172.303 174.700 -0.116 0.000 1.360 66 T CA -0.249 61.776 62.100 -0.125 0.000 1.055 66 T CB 3.283 72.093 68.868 -0.097 0.000 1.261 66 T HN -0.011 8.072 8.240 -0.262 0.000 0.485 67 V N 2.917 122.796 119.914 -0.058 0.000 2.524 67 V HA 0.340 4.487 4.120 -0.282 -0.196 0.297 67 V C -1.699 174.215 176.094 -0.301 0.000 1.035 67 V CA -1.642 60.523 62.300 -0.224 0.000 0.867 67 V CB 2.081 33.702 31.823 -0.336 0.000 1.004 67 V HN 0.132 8.355 8.190 0.055 0.000 0.426 68 R N 5.953 126.215 120.500 -0.397 0.000 2.391 68 R HA 0.480 4.734 4.340 -0.487 -0.206 0.310 68 R C -0.272 175.573 176.300 -0.759 0.000 1.174 68 R CA -1.927 53.877 56.100 -0.493 0.000 1.118 68 R CB -0.581 29.538 30.300 -0.301 0.000 1.134 68 R HN 0.579 8.531 8.270 -0.346 0.110 0.524 69 N N 3.724 121.650 118.700 -1.290 0.000 2.452 69 N HA -0.067 4.072 4.740 -1.003 0.000 0.266 69 N C -0.842 174.042 175.510 -1.043 0.000 1.175 69 N CA -1.023 51.261 53.050 -1.276 0.000 0.945 69 N CB 0.428 37.876 38.487 -1.731 0.000 1.063 69 N HN -0.381 6.914 8.380 -1.809 0.000 0.472 70 A N 3.464 125.691 122.820 -0.987 0.000 2.552 70 A HA -0.092 3.850 4.320 -0.629 0.000 0.241 70 A C -0.753 176.262 177.584 -0.950 0.000 1.103 70 A CA -0.334 51.101 52.037 -1.003 0.000 0.789 70 A CB -1.022 16.951 19.000 -1.712 0.000 1.050 70 A HN 0.348 7.913 8.150 -0.975 0.000 0.515 71 P HA -0.072 4.181 4.420 -0.279 0.000 0.217 71 P C 1.408 178.562 177.300 -0.244 0.000 1.151 71 P CA 2.497 65.409 63.100 -0.313 0.000 0.828 71 P CB 0.042 31.703 31.700 -0.064 0.000 0.788 72 W N -2.440 118.808 121.300 -0.087 0.000 2.378 72 W HA -0.145 4.498 4.660 -0.028 0.000 0.313 72 W C 0.186 176.673 176.519 -0.053 0.000 1.197 72 W CA 1.812 59.125 57.345 -0.052 0.000 1.304 72 W CB -1.963 27.473 29.460 -0.041 0.000 1.148 72 W HN -0.119 7.559 8.180 -0.836 0.000 0.494 73 N N -1.991 116.440 118.700 -0.448 0.000 2.485 73 N HA -0.119 4.624 4.740 0.004 0.000 0.199 73 N C -0.525 174.806 175.510 -0.298 0.000 1.236 73 N CA 0.131 52.988 53.050 -0.322 0.000 0.852 73 N CB -1.133 36.950 38.487 -0.673 0.000 1.018 73 N HN -0.094 7.361 8.380 -1.542 0.000 0.457 74 G N -2.927 105.703 108.800 -0.283 0.000 4.867 74 G HA2 0.216 4.197 3.960 0.035 0.000 0.258 74 G HA3 0.216 4.083 3.960 -0.304 -0.090 0.258 74 G C -2.263 172.628 174.900 -0.016 0.000 0.999 74 G CA -0.049 44.971 45.100 -0.133 0.000 0.797 74 G HN -0.669 7.193 8.290 -0.298 0.249 0.505 75 S N 1.890 117.595 115.700 0.008 0.000 2.979 75 S HA 0.398 5.033 4.470 0.034 -0.144 0.210 75 S C -0.792 173.842 174.600 0.056 0.000 1.364 75 S CA -0.474 57.749 58.200 0.038 0.000 1.208 75 S CB -0.061 63.168 63.200 0.049 0.000 1.167 75 S HN -0.556 7.758 8.310 0.006 0.000 0.519 76 I N 1.633 122.244 120.570 0.070 0.000 2.412 76 I HA 0.588 4.789 4.170 0.051 0.000 0.296 76 I C -3.204 172.939 176.117 0.044 0.000 0.987 76 I CA -4.029 57.306 61.300 0.058 0.000 1.180 76 I CB 3.162 41.202 38.000 0.065 0.000 1.340 76 I HN -0.351 7.852 8.210 0.092 0.061 0.455 77 P HA 0.082 4.516 4.420 0.023 0.000 0.272 77 P C -1.242 176.065 177.300 0.011 0.000 1.223 77 P CA -0.534 62.579 63.100 0.022 0.000 0.784 77 P CB 0.480 32.191 31.700 0.018 0.000 0.923 78 A N -1.744 121.080 122.820 0.005 0.000 2.171 78 A HA -0.294 4.032 4.320 -0.014 -0.014 0.223 78 A C 0.383 177.961 177.584 -0.011 0.000 1.166 78 A CA 2.411 54.444 52.037 -0.007 0.000 0.668 78 A CB 0.181 19.177 19.000 -0.007 0.000 0.807 78 A HN 0.259 8.414 8.150 0.008 0.000 0.475 79 G N -5.979 102.818 108.800 -0.004 0.000 4.477 79 G HA2 0.163 4.116 3.960 -0.011 0.000 0.319 79 G HA3 0.163 4.121 3.960 -0.003 0.000 0.319 79 G C -1.453 173.447 174.900 -0.000 0.000 1.391 79 G CA -0.560 44.537 45.100 -0.005 0.000 1.261 79 G HN -0.383 7.821 8.290 0.002 0.087 0.556 80 G N 0.535 109.334 108.800 -0.002 0.000 2.570 80 G HA2 0.206 4.170 3.960 0.006 0.000 0.310 80 G HA3 0.206 4.176 3.960 0.015 0.000 0.310 80 G C -3.154 171.748 174.900 0.002 0.000 1.266 80 G CA 0.595 45.699 45.100 0.006 0.000 0.825 80 G HN -0.425 7.859 8.290 -0.011 0.000 0.483 81 T N -3.966 110.598 114.554 0.017 0.000 2.841 81 T HA 0.228 4.631 4.350 0.000 -0.053 0.296 81 T C -1.882 172.851 174.700 0.055 0.000 1.166 81 T CA -2.184 59.928 62.100 0.020 0.000 1.007 81 T CB 3.414 72.291 68.868 0.015 0.000 1.253 81 T HN -0.123 8.132 8.240 0.026 0.000 0.511 82 A N -1.365 121.502 122.820 0.078 0.000 2.483 82 A HA 0.573 4.964 4.320 0.118 0.000 0.286 82 A C -2.359 175.312 177.584 0.146 0.000 1.207 82 A CA -2.108 50.013 52.037 0.140 0.000 0.764 82 A CB 3.067 22.220 19.000 0.256 0.000 1.341 82 A HN 0.359 8.410 8.150 0.054 0.131 0.428 83 Q N -1.677 118.232 119.800 0.183 0.000 2.503 83 Q HA 0.329 4.875 4.340 0.138 -0.123 0.268 83 Q C -2.181 173.958 176.000 0.231 0.000 0.982 83 Q CA 0.035 55.933 55.803 0.159 0.000 0.907 83 Q CB 3.525 32.315 28.738 0.087 0.000 1.467 83 Q HN 0.282 8.660 8.270 0.181 0.000 0.394 84 F N 1.445 121.437 119.950 0.069 0.000 2.745 84 F HA 0.504 5.054 4.527 0.038 0.000 0.316 84 F C -3.096 172.796 175.800 0.154 0.000 1.155 84 F CA -1.355 56.682 58.000 0.063 0.000 0.937 84 F CB 2.684 41.683 39.000 -0.002 0.000 1.361 84 F HN 0.724 8.958 8.300 -0.110 0.000 0.472 85 G N -3.531 105.474 108.800 0.341 0.000 2.677 85 G HA2 0.732 4.814 3.960 -0.075 0.000 0.291 85 G HA3 0.732 4.749 3.960 0.095 0.000 0.291 85 G C -3.370 171.891 174.900 0.602 0.000 1.435 85 G CA -0.307 44.925 45.100 0.220 0.000 0.826 85 G HN -0.236 8.408 8.290 0.589 0.000 0.491 86 F N -5.096 114.936 119.950 0.137 0.000 2.779 86 F HA 0.691 5.369 4.527 0.186 -0.039 0.316 86 F C -3.110 172.717 175.800 0.045 0.000 1.164 86 F CA -2.728 55.368 58.000 0.159 0.000 0.924 86 F CB 2.242 41.383 39.000 0.235 0.000 1.348 86 F HN -0.108 7.965 8.300 -0.378 0.000 0.467 87 N N -0.581 118.168 118.700 0.081 0.000 2.531 87 N HA 0.270 4.791 4.740 -0.366 0.000 0.268 87 N C -0.976 174.430 175.510 -0.174 0.000 1.023 87 N CA -0.266 52.699 53.050 -0.141 0.000 0.896 87 N CB 2.312 40.812 38.487 0.022 0.000 1.233 87 N HN -0.154 8.287 8.380 0.270 0.102 0.512 88 G N 0.900 109.323 108.800 -0.628 0.000 2.473 88 G HA2 0.748 4.707 3.960 -0.140 0.000 0.321 88 G HA3 0.748 4.449 3.960 -0.433 0.000 0.321 88 G C -2.514 172.075 174.900 -0.519 0.000 1.200 88 G CA -1.931 42.873 45.100 -0.493 0.000 0.963 88 G HN -0.016 7.577 8.290 -1.161 0.000 0.483 89 S N -0.263 115.418 115.700 -0.031 0.000 2.593 89 S HA 0.572 4.999 4.470 -0.073 0.000 0.297 89 S C -0.756 173.961 174.600 0.196 0.000 1.112 89 S CA -1.597 56.621 58.200 0.031 0.000 1.043 89 S CB 2.458 65.648 63.200 -0.018 0.000 1.054 89 S HN -0.139 8.178 8.310 0.012 0.000 0.516 90 H N 0.154 119.317 119.070 0.156 0.000 3.681 90 H HA 0.631 5.362 4.556 -0.004 -0.177 0.332 90 H C 0.223 175.532 175.328 -0.032 0.000 1.668 90 H CA -0.807 55.241 56.048 0.001 0.000 1.170 90 H CB 2.074 31.721 29.762 -0.191 0.000 1.645 90 H HN -0.276 7.726 8.280 -0.463 0.000 0.703 91 T N -4.006 110.807 114.554 0.432 0.000 3.130 91 T HA 0.181 4.663 4.350 0.220 0.000 0.288 91 T C 0.492 175.250 174.700 0.097 0.000 0.936 91 T CA -1.229 61.010 62.100 0.231 0.000 0.897 91 T CB 1.105 70.017 68.868 0.073 0.000 1.178 91 T HN 0.063 8.449 8.240 0.243 0.000 0.543 92 G N 1.666 110.352 108.800 -0.189 0.000 2.858 92 G HA2 -0.255 3.312 3.960 -0.655 0.000 0.272 92 G HA3 -0.255 3.604 3.960 -0.168 0.000 0.272 92 G C -1.820 172.909 174.900 -0.285 0.000 1.003 92 G CA -0.060 44.821 45.100 -0.364 0.000 1.241 92 G HN -0.388 7.669 8.290 -0.387 0.000 0.569 93 T N 1.077 115.406 114.554 -0.376 0.000 2.641 93 T HA 0.078 4.318 4.350 -0.183 0.000 0.278 93 T C -1.329 173.217 174.700 -0.257 0.000 1.295 93 T CA -0.917 61.041 62.100 -0.237 0.000 1.102 93 T CB 0.849 69.618 68.868 -0.164 0.000 1.820 93 T HN -0.369 7.522 8.240 -0.581 0.000 0.444 94 N N 1.634 120.225 118.700 -0.181 0.000 2.421 94 N HA 0.141 4.759 4.740 -0.203 0.000 0.285 94 N C -1.481 173.939 175.510 -0.151 0.000 1.027 94 N CA -0.631 52.321 53.050 -0.164 0.000 0.918 94 N CB 1.202 39.635 38.487 -0.089 0.000 1.152 94 N HN 0.141 8.439 8.380 -0.136 0.000 0.485 95 A N 2.329 125.020 122.820 -0.214 0.000 2.899 95 A HA 0.186 4.547 4.320 0.067 0.000 0.209 95 A C -1.385 176.174 177.584 -0.041 0.000 2.128 95 A CA -0.590 51.375 52.037 -0.121 0.000 1.768 95 A CB 0.610 19.355 19.000 -0.425 0.000 1.238 95 A HN 0.354 8.338 8.150 -0.276 0.000 0.375 96 A N 0.690 123.269 122.820 -0.402 0.000 2.540 96 A HA -0.145 4.242 4.320 0.112 0.000 0.268 96 A C -0.874 176.790 177.584 0.133 0.000 1.061 96 A CA -0.720 51.226 52.037 -0.153 0.000 0.821 96 A CB -0.995 17.762 19.000 -0.406 0.000 0.970 96 A HN 0.237 7.858 8.150 -0.881 0.000 0.524 97 P HA -0.154 4.350 4.420 0.139 0.000 0.197 97 P C -0.746 176.703 177.300 0.248 0.000 1.076 97 P CA 1.308 64.564 63.100 0.259 0.000 0.876 97 P CB 0.580 32.444 31.700 0.274 0.000 0.705 98 T N -4.169 110.586 114.554 0.334 0.000 3.050 98 T HA 0.008 4.327 4.350 -0.051 0.000 0.113 98 T C -1.520 173.070 174.700 -0.184 0.000 0.760 98 T CA -0.206 61.913 62.100 0.032 0.000 0.663 98 T CB 0.390 69.280 68.868 0.037 0.000 1.815 98 T HN -0.417 8.166 8.240 0.571 0.000 0.289 99 A N 3.772 126.565 122.820 -0.044 0.000 2.506 99 A HA 0.143 4.453 4.320 -0.304 -0.172 0.320 99 A C -0.159 177.496 177.584 0.119 0.000 1.424 99 A CA -0.282 51.693 52.037 -0.103 0.000 1.044 99 A CB -0.350 18.620 19.000 -0.049 0.000 1.140 99 A HN -0.156 8.011 8.150 0.029 0.000 0.538 100 F N 3.963 123.845 119.950 -0.113 0.000 1.996 100 F HA -0.112 4.409 4.527 -0.010 0.000 0.237 100 F C 0.132 175.907 175.800 -0.042 0.000 1.004 100 F CA -1.515 56.427 58.000 -0.097 0.000 1.200 100 F CB 0.268 39.095 39.000 -0.288 0.000 1.887 100 F HN -0.422 7.514 8.300 -0.606 0.000 0.532 101 S N -2.819 113.013 115.700 0.221 0.000 2.680 101 S HA 0.278 4.875 4.470 0.045 -0.100 0.262 101 S C -0.919 173.716 174.600 0.058 0.000 1.138 101 S CA -0.249 58.008 58.200 0.094 0.000 1.072 101 S CB 1.929 65.185 63.200 0.093 0.000 1.097 101 S HN -0.283 8.203 8.310 0.294 0.000 0.468 102 L N 4.334 125.543 121.223 -0.025 0.000 2.435 102 L HA -0.186 4.093 4.340 -0.103 0.000 0.258 102 L C -0.409 176.479 176.870 0.029 0.000 1.257 102 L CA 0.047 54.847 54.840 -0.067 0.000 0.823 102 L CB 1.271 43.235 42.059 -0.158 0.000 1.111 102 L HN 0.296 8.447 8.230 -0.051 0.048 0.543 103 N N -1.526 117.222 118.700 0.081 0.000 2.598 103 N HA -0.210 4.634 4.740 0.084 -0.054 0.300 103 N C 0.307 175.844 175.510 0.045 0.000 1.224 103 N CA 1.169 54.271 53.050 0.087 0.000 1.125 103 N CB -1.568 36.995 38.487 0.126 0.000 1.468 103 N HN 0.291 8.740 8.380 0.114 0.000 0.504 104 G N 2.403 111.221 108.800 0.030 0.000 2.184 104 G HA2 -0.229 3.741 3.960 0.017 0.000 0.206 104 G HA3 -0.229 3.740 3.960 0.016 0.000 0.206 104 G C -1.114 173.790 174.900 0.005 0.000 0.995 104 G CA -0.281 44.829 45.100 0.017 0.000 0.651 104 G HN 0.587 8.869 8.290 0.035 0.029 0.511 105 T N -2.415 112.138 114.554 -0.002 0.000 2.889 105 T HA 0.369 4.713 4.350 -0.010 0.000 0.315 105 T C -3.018 171.670 174.700 -0.021 0.000 1.291 105 T CA -2.754 59.337 62.100 -0.016 0.000 1.028 105 T CB 2.013 70.861 68.868 -0.034 0.000 1.235 105 T HN -0.518 7.598 8.240 0.002 0.125 0.491 106 P HA 0.058 4.606 4.420 0.004 -0.125 0.273 106 P C -1.307 175.957 177.300 -0.060 0.000 1.250 106 P CA -0.772 62.315 63.100 -0.022 0.000 0.793 106 P CB 0.717 32.404 31.700 -0.021 0.000 1.011 107 c N -0.099 118.456 118.600 -0.074 0.000 2.982 107 c HA 0.345 5.009 4.570 -0.140 -0.178 0.372 107 c C -1.142 172.819 174.090 -0.216 0.000 1.061 107 c CA -0.622 55.620 56.329 -0.145 0.000 1.309 107 c CB 1.870 44.280 42.510 -0.168 0.000 1.766 107 c HN 0.140 8.342 8.230 -0.046 0.000 0.504 108 T N 7.916 122.355 114.554 -0.191 0.000 2.888 108 T HA 0.020 4.237 4.350 -0.221 0.000 0.301 108 T C 0.067 174.584 174.700 -0.304 0.000 1.001 108 T CA -0.851 61.118 62.100 -0.218 0.000 1.147 108 T CB -0.048 68.736 68.868 -0.139 0.000 0.931 108 T HN 0.022 8.172 8.240 -0.149 0.000 0.541 109 V N 0.769 120.440 119.914 -0.405 0.000 3.549 109 V HA -0.114 3.831 4.120 -0.558 -0.159 0.300 109 V C 0.526 176.497 176.094 -0.204 0.000 1.154 109 V CA 0.053 62.111 62.300 -0.404 0.000 1.268 109 V CB -0.219 31.409 31.823 -0.325 0.000 1.054 109 V HN -0.322 7.535 8.190 -0.401 0.092 0.501 110 G N 0.000 108.721 108.800 -0.132 0.000 5.446 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.923 3.960 -0.062 0.000 0.244 110 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 110 G HN 0.000 8.163 8.290 -0.119 0.056 0.925